[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

C39H38F3N9O8S — CID 175180718

IUPAC[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C39H38F3N9O8S/c1-60(57,58)51(59-37(56)39(40,41)42)24-8-6-23(7-9-24)14-15-43-33-28-4-2-3-5-30(28)44-38(46-33)48-18-16-47(17-19-48)26-21-49(22-26)25-10-11-27-29(20-25)36(55)50(35(27)54)31-12-13-32(52)45-34(31)53/h2-11,20,26,31H,12-19,21-22H2,1H3,(H,43,44,46)(H,45,52,53)
InChIKeyXKEOJOTXMLGASR-UHFFFAOYSA-N
MW849.85 g/mol
LogP2.48
Rot. Bonds11

About [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 175180718) has the molecular formula C39H38F3N9O8S and a molecular weight of 849.85 g/mol. Its IUPAC name is [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
PubChem CID175180718
Molecular FormulaC39H38F3N9O8S
Molecular Weight849.85 g/mol
Exact Mass849.25
IUPAC Name[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C39H38F3N9O8S/c1-60(57,58)51(59-37(56)39(40,41)42)24-8-6-23(7-9-24)14-15-43-33-28-4-2-3-5-30(28)44-38(46-33)48-18-16-47(17-19-48)26-21-49(22-26)25-10-11-27-29(20-25)36(55)50(35(27)54)31-12-13-32(52)45-34(31)53/h2-11,20,26,31H,12-19,21-22H2,1H3,(H,43,44,46)(H,45,52,53)
InChIKeyXKEOJOTXMLGASR-UHFFFAOYSA-N
XLogP2.48
TPSA194.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (CID 175180718) is [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)nc3ccccc23)cc1.
What is the InChIKey of [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The InChIKey is XKEOJOTXMLGASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N9O8S/c1-60(57,58)51(59-37(56)39(40,41)42)24-8-6-23(7-9-24)14-15-43-33-28-4-2-3-5-30(28)44-38(46-33)48-18-16-47(17-19-48)26-21-49(22-26)25-10-11-27-29(20-25)36(55)50(35(27)54)31-12-13-32(52)45-34(31)53/h2-11,20,26,31H,12-19,21-22H2,1H3,(H,43,44,46)(H,45,52,53).
What are the key properties of [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 849.85 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175180718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).